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采用第一性原理超软赝势平面波方法计算了Sn3InSb4的嵌Li性能,得到各种嵌Li相的嵌Li形成能、理论质量比容量、体积膨胀率、能带结构、态密度和差分电荷密度等.从能量角度分析,Li在嵌入时,优先占据晶胞的四面体间隙位置,然后逐步挤出处于节点位置的Sn原子和In原子.在嵌Li过程中,材料表现出较大的体积膨胀率(11.74%43.40%),这是导致Sn3InSb4作为Li离子电极材料循环性能差的重要原因.态密度计算表明,体系的导电性能首先随嵌Li量的增加而增加,当所有的间隙位置被Li填满,发生Sn的替换反应时,富Li态合金相的导电性反而下降.The mechanism of Li insertion into Sn3InSb4 alloy is investigated by means of the first-principle plane-wave pseudo-potential method. The lithium intercalation formation, the theoretical capacity, the volume expansion ratio and the electronic structures are calculated. In the intercalation process, lithium atoms firstly fill the interstitial sites, and then lithium atoms continue to replace the metal atoms. Large expansion ratio from 11.74% to 43.40% would lead to the bad cycle stability for Sn3InSb4 alloy as the lithium battery electrode material. The conduct electricity is improved with lithium content increasing, then the conduct electricity decreases with interstitial sites being filled with lithium atoms and Sn-replacement reaction occurring.
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Keywords:
- Sn3InSb4 /
- first-principle /
- lithium ion battery /
- cathode
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[1] Wachtler M, Besenhard J O, Winter M 2001 J. Power Sources 94189
[2] Balan L, Schneider R, Billaud D 2005 J. Mater. Lett. 59 2898
[3] Trifonova A, Wachtler M, Wagner M R 2004 J. Solid State Ionics168 51
[4] Winter M, Besenhard J O 1999 Electrochim. Acta 45 31
[5] Yang J, TakedaY, Imanishi N 1999 J. Electrochem. Soc. 146 4009
[6] Wachtler M, Winter M, Besenhard J O 2002 J. Power Sources 105151
[7] Wang F, Zhao M S, Song X P 2009 J. Power Sources 472 55
[8] Shi L H, Li H, Wang Z X, Huang X J, Chen L Q 2001 J. Mater.Chem. 11 1502
[9] Li H, Wang Q, Shi L H, Chen L Q, Huang X J 2002 Chem. Mater.14 103
[10] Park M S, Needham S A, Wang G X, Kang Y M, Park J S, Dou SX, Liu H K 2007 Chem. Mater. 19 2406
[11] Hassoun J, Derrien G, Panero S, Scrosati B 2009 Electrochim.Acta 54 4441
[12] Wang F, Zhao M S, Song X P 2008 J. Power Sources 175 558
[13] Tabuchi T, Hochgatterer N, Ogumi Z, Winter M 2009 J. PowerSources 188 552
[14] Hou X H, Hu S J, Li W S, Zhao L Z, Yu H W, Tan C L 2008 ActaPhys. Sin. 57 2374 (in Chinese) [侯贤华, 胡社军, 李伟善, 赵灵智, 余洪文, 谭春林 2008 57 2374]
[15] Ceder G, Chiang Y M, Sadoway D R, Aydinol M K , Jang Y I , Huang B 1998 Nature 392 694
[16] Courtney I A, Tse J S, Mao O, Hafner J, Dahn J R 1998 Phys. Rev.B 58 15583
[17] Kganyago K R, Ngoepe P E 2003 Phys. Rev. B 68 205111
[18] Hou X H, Hu S J, Li W S, Ru Q, Yu H W, Huang Z W 2008 Chin.Phys. B 17 3422
[19] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004Phys. Rev. B 69 104303
[20] Shi S Q, Zhang H, Ke X Z, Ouyang C Y, Lei M S, Chen L Q 2009Phys. Lett. A 373 4096
[21] Shi S Q, Ouyang C Y, Xiong Z H, Liu L J, Wang Z X, Li H, WangD S, Chen L Q, Huang X J 2005 Phys. Rev. B 71 144404
[22] Ouyang C Y, Shi S Q, Wang Z X, Li H, Huang X J, Chen L Q2004 J. Phys.: Condens. Matter 16 2265
[23] Wang D Y, Li H, Shi S Q, Huang X J, Chen L Q 2005 Electrochim.Acta 50 2955
[24] Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 3732796
[25] Shi S Q, Wang D S, Meng S, Chen L Q, Huang X J 2003 Phys.Rev. B 67 115130
[26] Shi S Q, Ouyang C Y, Wang D S, Chen L Q, Huang X J 2003Solid State Commun. 126 531
[27] Ouyang C Y, Shi S Q, Wang Z X, Huang X J, Chen L Q 2004 SolidState Commun. 130 501
[28] Ouyang C Y, Du Y L, Shi S Q, Lei M S 2009 Phys. Lett. A 3732796
[29] Ru Q, Tian Q, Hu S J, Zhao L Z 2011 Int. J. Miner. Metall. Mater.18 216
[30] Ru Q, Peng W, Zhang Z W 2011 Rare Metals 30 1
[31] Lee J W, Anguchamy Y K, Popov B N 2006 J. Power Scources162 1395
[32] Liu H Y, Zhu Z Z, Yang Y 2008 Acta Phys. Sin. 57 5182 (in Chinese) [刘慧英, 朱梓忠, 杨勇 2008 57 5182]
[33] Liu H Y, Hou Z F, Zhu Z Z, Huang M C, Yang Y 2004 Acta Phys.Sin. 53 3868 (in Chinese) [刘慧英, 侯柱锋, 朱梓忠, 黄美纯, 杨勇 2004 53 3868]
[34] Kropf A J, Tostmann H, Johnson C S, Vaughey J T, Thackeray MM 2001 Electrochem. Commun. 3 244
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